CID 7131483

Methyl 2-(3,5-dimethyl-1h-pyrazol-4-yl)acetate

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(C(=NN1)C)CC(=O)OC
InChI
InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10)
InChIKey
WHKGHOQWAPGILZ-UHFFFAOYSA-N
Compound name
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

168.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 135.6
[M+Na]+ 191.07909 144.8
[M-H]- 167.08259 135.8
[M+NH4]+ 186.12369 155.1
[M+K]+ 207.05303 143.2
[M+H-H2O]+ 151.08713 129.2
[M+HCOO]- 213.08807 156.8
[M+CH3COO]- 227.10372 176.7
[M+Na-2H]- 189.06454 138.8
[M]+ 168.08932 137.2
[M]- 168.09042 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe